propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate

C72H99N6O27P3 — CID 160628142

About propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 160628142) has the molecular formula C72H99N6O27P3 and a molecular weight of 1579.56 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 160628142
• Molecular Formula: C72H99N6O27P3
• Molecular Weight: 1579.56 g/mol
• Exact Mass: 1578.61
• IUPAC Name: propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: [2H]C([2H])(OP(=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@H](C)C1O.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@H](C)C1O.[2H]C([2H])(O[P@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@H](C)C1O
• InChI: InChI=1S/3C24H33N2O9P/c3*1-14(2)33-23(29)16(4)13-36(31,35-18-9-7-6-8-10-18)32-12-19-20(27)17(5)22(34-19)26-11-15(3)21(28)25-24(26)30/h3*6-11,14,16-17,19-20,22,27H,12-13H2,1-5H3,(H,25,28,30)/t16-,17-,19+,20?,22+,36?;16-,17-,19+,20?,22+,36+;16-,17-,19+,20?,22+,36-/m111/s1/i3*12D2
• InChIKey: RHONRTUHVJESJG-LQQCVDEYSA-N
• XLogP: 7.85
• TPSA: 438.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1579.56
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate (CID 160628142) is propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate is [2H]C([2H])(OP(=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@H](C)C1O.[2H]C([2H])(O[P@@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@H](C)C1O.[2H]C([2H])(O[P@](=O)(C[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@H](C)C1O.

What is the InChIKey of propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is RHONRTUHVJESJG-LQQCVDEYSA-N. The full InChI is InChI=1S/3C24H33N2O9P/c3*1-14(2)33-23(29)16(4)13-36(31,35-18-9-7-6-8-10-18)32-12-19-20(27)17(5)22(34-19)26-11-15(3)21(28)25-24(26)30/h3*6-11,14,16-17,19-20,22,27H,12-13H2,1-5H3,(H,25,28,30)/t16-,17-,19+,20?,22+,36?;16-,17-,19+,20?,22+,36+;16-,17-,19+,20?,22+,36-/m111/s1/i3*12D2.

What are the key properties of propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 1579.56 g/mol, XLogP of 7.85, 30 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate;propan-2-yl (2S)-3-[[dideuterio-[(2S,4R,5S)-3-hydroxy-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 160628142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).